Tuesday, 24 May 2005 - 4:00 PM

This presentation is part of: Electronic Structure in Chemistry II

High pressure phase diagram of diamond from first principle molecular dynamics

Xiaofei Wang and Roberto Car. Princeton University, Princeton, NJ

We present a scheme to compute the phase diagrams of materials within Density Functional Theory (DFT). Our approach is based on the first principles molecular dynamics simulations combined with the scaling algorithm proposed by M. de Koning, et al, to improve the efficiency of thermodynamic integration techniques. This approach allows us to compute the free energy of a given material phase over a finite temperature range using a single simulation run. We have applied this scheme to quantitatively locate the melting curve of diamond at high pressures.

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